Artículo
Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
Fecha de publicación:
29/12/2012
Editorial:
Springer
Revista:
Journal Of Mathematical Chemistry
ISSN:
0259-9791
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones.
Palabras clave:
Non-Born-Oppenheimer Approximation
,
Scf
,
Simple Model
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Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Citación
Amore, Paolo; Fernández, Francisco Marcelo; Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions; Springer; Journal Of Mathematical Chemistry; 51; 3; 29-12-2012; 1023-1035
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